N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 404039
• Molecular Formular: C19H17N3O4S2
• Molecular Mass: 415.48598
• Monoisotopic Mass: 415.06604804
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2nsnc2)cc1)C
• Canonical SMILES: O=C(c1nsnc1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H17N3O4S2/c1-28(24,25)15-7-5-12(6-8-15)16-4-2-3-13-9-14(26-18(13)16)10-20-19(23)17-11-21-27-22-17/h2-8,11,14H,9-10H2,1H3,(H,20,23)
• InChIKey: YSIAOEGPLYIMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.518481
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.047103
• LogD (pH = 7.4): 2.0470738
• Log P: 2.0471032
• Molar Refractivity: 107.1091 cm^3
• Polarizability: 42.138046 Å^3
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.71
• LOG S: -5.0
• Polar Surface Area: 98.25 Å^2
• Rotatable Bonds: 4